3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H22O6 — CID 139794056

IUPAC3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(Cc1ccccc1)OOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C19H22O6/c1-2-23-15(10-12-6-4-3-5-7-12)24-25-19(22)17-14-9-8-13(11-14)16(17)18(20)21/h3-9,13-17H,2,10-11H2,1H3,(H,20,21)
InChIKeySMAQLCUDTRAXGW-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.59
Rot. Bonds8

About 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 139794056) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID139794056
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(Cc1ccccc1)OOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C19H22O6/c1-2-23-15(10-12-6-4-3-5-7-12)24-25-19(22)17-14-9-8-13(11-14)16(17)18(20)21/h3-9,13-17H,2,10-11H2,1H3,(H,20,21)
InChIKeySMAQLCUDTRAXGW-UHFFFAOYSA-N
XLogP2.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
CID 139248001
(2R,3S)-3-(2-ethoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092891
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
(1R,2S,3R,4R)-3-[(3-phenylpropanoylamino)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555549
3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2733679

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 139794056) is 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(Cc1ccccc1)OOC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SMAQLCUDTRAXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-2-23-15(10-12-6-4-3-5-7-12)24-25-19(22)17-14-9-8-13(11-14)16(17)18(20)21/h3-9,13-17H,2,10-11H2,1H3,(H,20,21).
What are the key properties of 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 139794056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).